GENERAL INFO

Title: 000138883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.623110301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5232 0.3339 2.4458 2.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4904 -85.3725 -83.5282 2.7476 -7.8951 0.1507

JOB |

Energies

Energy Value Units
SCF Done: -580.623102016 Eh
Zero-point correction 0.273032 Eh
Thermal correction to Energy 0.288761 Eh
Thermal correction to Enthalpy 0.289705 Eh
Thermal correction to Gibbs Free Energy 0.227990 Eh
Sum of electronic and zero-point Energies -580.350070 Eh
Sum of electronic and thermal Energies -580.334341 Eh
Sum of electronic and thermal Enthalpies -580.333397 Eh
Sum of electronic and thermal Free Energies -580.395112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5227 -0.1828 2.4620 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0199 -85.5357 -83.6226 3.0718 7.5564 -0.3330

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